Accuracy

2-methyl-5-hexen-3-yn-2-ol    789 2-Methyl-5-hexen-3-yn-2-ol

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    #  Species Formula
   779 PhenolC6H6O
   780 4-Methyl-3-penten-2-oneC6H10O
   781 CyclohexanoneC6H10O
   782 Methyl neopentyl ketoneC6H12O
   783 Di-isopropyl etherC6H14O
   784 BenzaldehydeC7H6O
   785 AnisoleC7H8O
   786 m-CresolC7H8O
   787 o-CresolC7H8O
   788 p-CresolC7H8O
   789 2-Methyl-5-hexen-3-yn-2-ol C7H10O
   790 2-NorbornanoneC7H10O
   791 cis-2,3-Epoxybicyclo[2.2.1]heptaneC7H10O
   792 Norbornan-7-oneC7H10O
   793 1-Methoxy cyclohexeneC7H12O
   794 Bicyclo[2.2.1]heptan-7-olC7H12O
   795 cis-1,2-EpoxycycloheptaneC7H12O
   796 CycloheptanoneC7H12O
   797 2,4-Dimethyl 3-pentanoneC7H14O
   798 2-Methyl cis-cyclohexanolC7H14O
   799 3,3-Dimethyl-2-pentanoneC7H14O


ΔHf: 11.0 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
2-Methyl-5-hexen-3-yn-2-ol
 HR=NIST H=11.0
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53619275 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.44608914 +1  110.8250456 +1    0.0000000 +0     2     1     0
  C     1.21304175 +1  144.6598072 +1 -179.2221942 +1     3     1     2
  C     1.40596376 +1  179.9982591 +1  -65.5430803 +1     4     3     1
  C     1.33743619 +1  122.8752882 +1  -62.3124423 +1     5     4     1
  O     1.42429425 +1  108.9971942 +1  115.1828123 +1     2     1     3
  C     1.53607175 +1  111.8398952 +1  120.6106252 +1     2     1     7
  H     1.09851073 +1  110.3217321 +1  -62.1519577 +1     1     2     3
  H     1.09518035 +1  111.3315363 +1  119.3654625 +1     1     2     9
  H     1.09341648 +1  111.7254606 +1  120.8426501 +1     1     2    10
  H     1.09814077 +1  115.1565947 +1 -179.9897558 +1     5     4     6
  H     1.07944986 +1  123.6025511 +1    0.0187488 +1     6     5     4
  H     1.07894232 +1  123.3005857 +1 -179.9793272 +1     6     5    13
  H     0.97598058 +1  110.4897100 +1   61.2766083 +1     7     2     1
  H     1.09511983 +1  111.3225045 +1   64.8076655 +1     8     2     1
  H     1.09833559 +1  110.3975391 +1  119.5662809 +1     8     2    16
  H     1.09363603 +1  111.6636557 +1  119.7141761 +1     8     2    17